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COMGENEX-ZINC04606576

 MMsINC code: MMs01151529
Type: Neutral
Formula: C21H35N3O3
SMILES:   O(C)c1cc(ccc1)C(=O)\N=C(/OC(C)C)\NC(CCCN(CC)CC)C
InChI:   InChI=1/C21H35N3O3/c1-7-24(8-2)14-10-11-17(5)22-21(27-16(3)4)23-20(25)18-12-9-13-19(15-18)26-6/h9,12-13,15-17H,7-8,10-11,14H2,1-6H3,(H,22,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.529 g/mol  logS: -4.07777  SlogP: 3.7165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143093  Sterimol/B1: 4.45314  Sterimol/B2: 5.38882  Sterimol/B3: 6.24761
  Sterimol/B4: 8.02876  Sterimol/L: 17.7905 
 
 Surface and Volume Properties
  Accessible surface: 746.367  Positive charged surface: 544.884  Negative charged surface: 201.483  Volume: 405.375
  Hydrophobic surface: 598.517  Hydrophilic surface: 147.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01151530
COMGENEX-ZINC04606576